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IFLAB-ZINC03016166

 MMsINC code: MMs02004802
Type: Neutral
Formula: C16H23N3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NC(C)C)c1ccccc1
InChI:   InChI=1/C16H23N3O5S/c1-12(2)18-16(21)15(20)17-11-14-19(9-6-10-24-14)25(22,23)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,17,20)(H,18,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=91.2462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.442 g/mol  logS: -2.67198  SlogP: 0.0645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116508  Sterimol/B1: 2.90093  Sterimol/B2: 4.91402  Sterimol/B3: 5.75902
  Sterimol/B4: 6.05921  Sterimol/L: 15.4075 
 
 Surface and Volume Properties
  Accessible surface: 610.271  Positive charged surface: 402.551  Negative charged surface: 207.721  Volume: 331.75
  Hydrophobic surface: 457.589  Hydrophilic surface: 152.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.